3-nitro-4-(2H5)phenoxy-5-sulfamoylbenzoic acid

• ChemBase ID: 175270
• Molecular Formular: C13H10N2O7S
• Molecular Mass: 338.2927
• Monoisotopic Mass: 338.02087167
• SMILES: c1(cc(c(c(c1)S(=O)(=O)N)Oc1ccccc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)N)Oc1ccccc1
• InChI: InChI=1S/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)
• InChIKey: NXJUSSNAIUIVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(^2H₅)phenoxy-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 3-nitro-4-(^2H₅)phenoxy-5-sulfamoylbenzoic acid
• Synonyms: 3-Nitro-4-phenoxy-5-sulfamoyl-benzoic Acid-d5; 3-(Aminosulfonyl)-5-nitro-4-phenoxy-benzoic Acid-d5; 3-Nitro-4-phenoxy-5-sulfamoylbenzoic Acid-d5

Database IDs

• CAS Number: 1072125-53-1
• PubChem SID: 164231180
• PubChem CID: 46782493

CALCULATED PROPERTIES

• Acid pKa: 3.634561
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18495815
• LogD (pH = 7.4): -1.6608328
• Log P: 1.6771308
• Molar Refractivity: 79.0376 cm^3
• Polarizability: 30.369366 Å^3
• Polar Surface Area: 152.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N496952

Intermediate in the production of labelled Bumetanide